B LATTICE,NONEQUIV.ATOMS 5 108 I4cm MODE OF CALC=RELA unit=bohr 15.221744 15.221744 29.646024 90.000000 90.000000 90.000000 ATOM -1: X=0.17600000 Y=0.67600000 Z=0.14300000 MULT= 4 ISPLIT= 8 -1: X=0.32400000 Y=0.17600000 Z=0.14300000 -1: X=0.82400000 Y=0.32400000 Z=0.14300000 -1: X=0.67600000 Y=0.82400000 Z=0.14300000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.67600000 Y=0.17600000 Z=0.35700000 MULT= 4 ISPLIT= 8 -2: X=0.82400000 Y=0.67600000 Z=0.35700000 -2: X=0.32400000 Y=0.82400000 Z=0.35700000 -2: X=0.17600000 Y=0.32400000 Z=0.35700000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00700000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.50700000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.60900000 Y=0.10900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.89100000 Y=0.60900000 Z=0.00000000 -4: X=0.39100000 Y=0.89100000 Z=0.00000000 -4: X=0.10900000 Y=0.39100000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.33 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.33 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000